2-(4-chloro-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 753428
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-21-9-4-7-19(18(21)25)8-10-23(12-19)17(24)16-11-13-14(20)5-3-6-15(13)22(16)2/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: PNQABVIIJOICLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylindole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0696309
• LogD (pH = 7.4): 2.069631
• Log P: 2.069631
• 摩尔折射率: 98.2082 cm^3
• 极化性: 38.33398 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1